(ethylsulfanyl)benzene

• ChemBase ID: 8788
• Molecular Formular: C8H10S
• Molecular Mass: 138.23
• Monoisotopic Mass: 138.05032132
• SMILES: S(c1ccccc1)CC
• Canonical SMILES: CCSc1ccccc1
• InChI: InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: AEHWKBXBXYNPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (ethylsulfanyl)benzene
• IUPAC Traditional name: phenyl ethyl sulfide
• Synonyms: Ethyl phenyl sulfide; Ethylthiobenzene; Ethyl phenyl sulfide; Thiophenetole; (Ethylthio)benzene; 乙基苯基硫醚; 苯乙硫醚

Database IDs

• CAS Number: 622-38-8
• EC Number: 210-731-9
• MDL Number: MFCD00009265
• Beilstein Number: 1905731
• PubChem SID: 160972095; 24845772; 24857164
• PubChem CID: 12144

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.854493
• LogD (pH = 7.4): 2.854493
• Log P: 2.854493
• Molar Refractivity: 43.6147 cm^3
• Polarizability: 17.102142 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 204-205 °C(lit.); 204-205°C; 204-205°C
• Flash Point: 159.8 °F; 71 °C; 73°C(163°F)
• Density: 1.020; 1.021; 1.021 g/mL at 25 °C(lit.)
• Refractive Index: 1.5655; n20/D 1.566; n20/D 1.566(lit.)

Safety Information

• Storage Warning: IRRITANT, STENCH
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 97%; 98%; 99%
• Grade: purum
• Linear Formula: C6H5SC2H5

DETAILS

MP Biomedicals - 05220531

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 284521

Packaging
5, 25 g in glass bottle